Computational Insight into Biofilm Inhibitory Activity of Ketidocillinone B and C against Pseudomonas aeruginosa: A Computational Study DOI
Prince Manu, Prisca Baah Nketia, Priscilla Osei‐Poku

et al.

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

Published: April 4, 2025

Abstract Lymphatic filariasis (LF) remains a significant public health challenge, particularly in endemic regions where secondary bacterial infections exacerbate the morbidity associated with chronic lymphedema. Among these infections, Pseudomonas aeruginosa stands out due to its biofilm-forming ability and resistance conventional antibiotics. This study underscores importance of targeting P. LF patients, as biofilm-associated are prevalent wounds, complicating treatment increasing healthcare burdens. Leveraging molecular docking dynamics simulations, we screened 100 fungal polyketides against LasR PqsR, quorum-sensing proteins critical biofilm formation. Ketidocillinone B (Ket B) C C) emerged promising candidates notable binding affinities -9.3 kcal/mol − 9.5 LasR, 7.9 8.8 respectively. Molecular simulations revealed sustained stability both compounds within active sites, energies -82.559 kJ/mol 68.680 for 86.855 90.342 PqsR. Pharmacokinetic evaluations indicated high gastrointestinal absorption, solubility, favorable metabolic profiles, Ket exhibiting clearance rate 16.306 mL/min/kg 14.881 mL/min/kg. These findings highlight potential therapeutic agents through computational investigation. Future experimental validation could help by offering novel approach mitigate complications this neglected tropical disease using KetB starting scaffold.

Language: Английский

Computational Insight into Biofilm Inhibitory Activity of Ketidocillinone B and C against Pseudomonas aeruginosa: A Computational Study DOI
Prince Manu, Prisca Baah Nketia, Priscilla Osei‐Poku

et al.

Research Square (Research Square), Journal Year: 2025, Volume and Issue: unknown

Published: April 4, 2025

Abstract Lymphatic filariasis (LF) remains a significant public health challenge, particularly in endemic regions where secondary bacterial infections exacerbate the morbidity associated with chronic lymphedema. Among these infections, Pseudomonas aeruginosa stands out due to its biofilm-forming ability and resistance conventional antibiotics. This study underscores importance of targeting P. LF patients, as biofilm-associated are prevalent wounds, complicating treatment increasing healthcare burdens. Leveraging molecular docking dynamics simulations, we screened 100 fungal polyketides against LasR PqsR, quorum-sensing proteins critical biofilm formation. Ketidocillinone B (Ket B) C C) emerged promising candidates notable binding affinities -9.3 kcal/mol − 9.5 LasR, 7.9 8.8 respectively. Molecular simulations revealed sustained stability both compounds within active sites, energies -82.559 kJ/mol 68.680 for 86.855 90.342 PqsR. Pharmacokinetic evaluations indicated high gastrointestinal absorption, solubility, favorable metabolic profiles, Ket exhibiting clearance rate 16.306 mL/min/kg 14.881 mL/min/kg. These findings highlight potential therapeutic agents through computational investigation. Future experimental validation could help by offering novel approach mitigate complications this neglected tropical disease using KetB starting scaffold.

Language: Английский

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